Calculation of self-diffusion coefficients of the [BMIM][TFSA]/water system by molecular dynamics simulation

We performed a molecular dynamics simulation to calculate the self-diffusion coefficients of 1-Butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide and water in a water–ionic liquid mixture. We then compared the simulated self-diffusion coefficients of cation, anion and water molecules with experimental data and with simulated data from the literature. Although the simulation overestimated the self-diffusion coefficients of ions, the simulated results qualitatively reproduced the enhancement of the self-diffusion coefficients of water as the water molar fraction increased. We also calculated the radial distribution functions to investigate the solution structure, i.e. the clustering of water molecules. The clustering of water in ionic liquid was found to play an important role in the enhancement of the diffusion of water molecules in the ionic liquid. © 2017 Informa UK Limited, trading as Taylor & Francis GroupEmbargo Period 12 month

Phosphorus intake regulates intestinal function and polyamine metabolism in uremia

Phosphorus intake regulates intestinal function and polyamine metabolism in uremia. This study found that 5/6-nephrectomized uremic rats showed secondary hyperparathyroidism as reflected by an increase in their serum parathyroid hormone (PTH) level in association with a decrease in serum 1,25-dihydroxyvitamin D [1,25-(OH)2D]. These changes recovered partially upon phosphorus restriction. Calcium absorption and gene expression of calbindin-D9k were decreased in uremia and were also improved by phosphorus restriction. In uremia, intestinal spermidine/spermine N1-acetyl-transferase activity was decreased, while ornithine decarboxylase (ODC) activity and its gene expression were potentiated. Enhancement of c-fos and c-jun gene expressions was also observed in uremia. These phenomena suggest that the intestinal villus may proliferate in uremia. Phosphorus restriction prevented increases in the expression of ODC, c-fos and c-jun observed in uremia. Since phosphorus restriction caused a rise in the serum 1,25-(OH)2D level, the role of 1,25-(OH)2D in uremia-induced intestinal dysfunction was examined. A single injection of 1,25-(OH)2D3 to uremic rats caused an increase in the steady-state calbindin-D9k mRNA level, and decreases in steady state c-fos and ODC mRNA levels, suggesting that the deficiency of 1,25-(OH)2D3 is responsible for intestinal dysfunction in uremia. In conclusion, altered polyamine metabolism caused by 1,25-(OH)2D deficiency is intimately involved in intestinal dysfunction and the development of the proliferative state of the intestinal villus in uremia

Direct calculation of mutual diffusion coefficients of binary system using non-equilibrium molecular dynamics simulation

Molecular dynamics (MD) simulation is widely used to calculate transport properties of fluids. In this study, non-equilibrium molecular dynamics (NEMD) simulation was applied to calculate mutual diffusion coefficients from the molecular flux at a given concentration gradient. First, the applicability of spherical molecular model was investigated by calculating self- and tracer diffusion coefficients of methane and n-decane mixture by a equilibrium MD simulation. The simulated self- and tracer diffusion coefficients of both components were in good agreement with literature data except in the case that methane molar fraction was nearly equal to zero. Further, the NEMD simulation was adopted to calculate mutual diffusion coefficients of binary system of methane and n-decane. This binary system exhibits anomalous concentration dependence of mutual diffusion coefficients in the vicinity of critical molar fraction according to the previously reported experimental data. The NEMD simulation well reproduced such concentration dependence of mutual diffusion coefficients. The simulation also gave a fairly good agreement with the calculated results by the Darken equation using tracer diffusion coefficients with a thermodynamic factor. © 2015 Elsevier B.V.Embargo Period 12 month

Exposure to high solar radiation reduces self-regulated exercise intensity in the heat outdoors

High radiant heat load reduces endurance exercise performance in the heat indoors, but this remains unconfirmed in outdoor exercise. The current study investigated the effects of variations in solar radiation on self-regulated exercise intensity and thermoregulatory responses in the heat outdoors at a fixed rating of perceived exertion (RPE). Ten male participants completed 45-min cycling exercise in hot outdoor environments (about 31 °C) at a freely chosen resistance and cadence at an RPE of 13 (somewhat hard). Participants were blinded to resistance, pedal cadence, distance and elapsed time and exercised at three sunlight exposure conditions: clear sky (mean ± SD: 1072 ± 91 W·m−2; HIGH); thin cloud (592 ± 32 W·m−2; MID); and thick cloud (306 ± 52 W·m−2; LOW). Power output (HIGH 96 ± 22 W; MID 103 ± 20 W; LOW 108 ± 20 W) and resistance were lower in HIGH than MID and LOW (P < .001). Pedal cadence was lower, the core-to-skin temperature gradient was narrower, body heat gain from the sun (SHG) was greater and thermal sensation was higher with increasing solar radiation and all variables were different between trials (P < .01). Mean skin temperature was higher in HIGH than MID and LOW (P < .01), but core temperature was similar between trials (P = .485). We conclude that self-regulated exercise intensity in the heat outdoors at a fixed RPE of somewhat hard is reduced with increasing solar radiation because of greater thermoregulatory strain, perceived thermal stress and SHG. This suggests that reduced self-selected exercise intensity during high solar radiation exposure in the heat may prevent excessive core temperature rise.PostprintPeer reviewe

Centrifugal Filter for Aerosol Collection

Air filters collect particles by the mechanical collection mechanisms, namely, inertia, interception, gravitational settling, and Brownian diffusion. There exists the most penetrating particle size (MPPS) in submicron size range for which none of the collection mechanisms work effectively. In this study, we propose a new type of filter named as "centrifugal filter," which collects aerosol particles by centrifugal force together with the conventional mechanical collection mechanisms. The centrifugal filter proposed in the present work may be rotated by a motor or compressed air. Air passes through the filter in the axial direction of filter rotation. The filter rotates so does the air embedded in the filter, and therefore centrifugal force exerts on particles. In addition to the mechanical collection mechanisms, small migration of particles due to the centrifugal force enhanced the collection efficiency of submicron particles significantly without increasing the pressure drop. The performance tests of centrifugal filter were conducted by changing the fiber diameter, the air flow velocity and the rotation speed. We found that the collection efficiency of filter is enhanced significantly by rotating the filter without increasing the pressure drop and that the filter efficiency is well predicted by the conventional filtration theory accounting for the centrifugal force.Copyright 2015 American Association for Aerosol Research © 2015 Copyright © American Association for Aerosol Research

Simultaneous ion and neutral evaporation in aqueous nanodrops: Experiment, theory, and molecular dynamics simulations

We use a combination of tandem ion mobility spectrometry (IMS-IMS, with differential mobility analyzers), molecular dynamics (MD) simulations, and analytical models to examine both neutral solvent (H2O) and ion (solvated Na+) evaporation from aqueous sodium chloride nanodrops. For experiments, nanodrops were produced via electrospray ionization (ESI) of an aqueous sodium chloride solution. Two nanodrops were examined in MD simulations: a 2500 water molecule nanodrop with 68 Na+ and 60 Cl- ions (an initial net charge of z = +8), and (2) a 1000 water molecule nanodrop with 65 Na+ and 60 Cl- ions (an initial net charge of z = +5). Specifically, we used MD simulations to examine the validity of a model for the neutral evaporation rate incorporating both the Kelvin (surface curvature) and Thomson (electrostatic) influences, while both MD simulations and experimental measurements were compared to predictions of the ion evaporation rate equation of Labowsky et al. [Anal. Chim. Acta, 2000, 406, 105-118]. Within a single fit parameter, we find excellent agreement between simulated and modeled neutral evaporation rates for nanodrops with solute volume fractions below 0.30. Similarly, MD simulation inferred ion evaporation rates are in excellent agreement with predictions based on the Labowsky et al. equation. Measurements of the sizes and charge states of ESI generated NaCl clusters suggest that the charge states of these clusters are governed by ion evaporation, however, ion evaporation appears to have occurred with lower activation energies in experiments than was anticipated based on analytical calculations as well as MD simulations. Several possible reasons for this discrepancy are discussed. © the Owner Societies 2015.Embargo Period 12 month

Focused deposition of nanoparticles on polymer film with an improved TSI-nanoparticle sampler (Model 3089)

A two-dimensional array of spots of deposited nanoparticles as small as 7 × 7 m was fabricated on a polymer film using a modified commercial nanometer aerosol sampler (NAS; TSI-model 3089) coupled with a surface-discharge microplasma aerosol charger (SMAC). The charged aerosol particles were electrostatically focused by a metal mesh (electrically grounded) on the polymer film (insulator) and electrode (3 kV). The effect of mesh geometry on the concentration ratio (focusing ratio × collection efficiency) was evaluated using monodisperse polystyrene latex particles with diameters of 48, 100, and 300 nm. The electrostatic focusing effect was also analyzed by a numerical simulation of the electrostatic field. The two-dimensional patterning of nanoparticles is an effective method in concentrating particles for the subsequent observation and chemical analysis of aerosol particles. In our experiments, the SMAC-NAS system achieved a net concentration ratio of more than 20 times for 48-and 100-nm particles, which would significantly shorten the aerosol-sampling time. The particle deposition patterns formed on a transparent polymer film may provide samples for analyzing the transmittance, luminescence, and other optical characteristics of deposited nanoparticles. © 2015 American Association for Aerosol Research.Embargo Period 12 month

Charge Neutralization of Aersol Carbon Nanofibers

Charging characteristics of carbon nanofibers (CNFs) with a 241-Am charge neutralizer were investigated using diameter- and length-controlled CNF particles, which were generated by a floating catalyst CVD method. The neutral fraction and charge distribution of CNF measured by aerosol techniques suggested that the fraction of neutral particles is much lower than that predicted by the conventional charging theory for spherical particles and that there exist a large number of multiply charged particles in charge equilibrium. Furthermore, it was found that the charge equivalent diameter that is twice the one proposed in a previous work gives a good prediction for the charge distribution of CNF with a diameter smaller than 20 nm and aspect ratio between 5 and 40. © 2014 The Society of Chemical Engineers, Japan.出版社照会後に全文公

Intra- and Inter-molecular Potential Parameters for Molecular Dynamics Simulation of Benzene and Cyclohexane Mixture

Intra- and inter-molecular potential parameters have been newly derived to calculate the density and the self-diffusion coeffcients of benzene, cyclohexane and their mixtures by molecular dynamics (MD) simulation using a six-center Lennard– Jones model. First, the validity of new parameters was examined in comparison with the reference experimental densities of pure components. Then, these parameters were adopted to the simulation of a benzene and cyclohexane mixture. Since simple combining rules (Lorentz–Berthelot) underestimated the density of the mixture, a concentration– dependent interaction parameter was newly introduced to predict the density of the mixture. The agreement between the experimental data and the simulated self-diffusion coeffcients of benzene and cyclohexane in their mixture were improved by introducing the concentration–dependent interaction parameter. © 2014 The Society of Chemical Engineers, Japan.出版社照会後に全文公